On Sun, Nov 07, 2010, Jason S Grosch wrote:
>
> I'm trying to add an extra point to an N2 molecule. After adding the EP
> to the prep and frcmod files I get the error
>
> EXTRA_PTS: frtype 2 Should not be here
> 2 1 1 0
>
>
> What does this mean? Am I going about the process of adding extra points
> entirely the wrong way?
The types of extra points amber can use are hardwired into the code, and I
don't think any of the existing choices will work for a diatomic molecule.
The only way to define your own types of extra points is to study the existing
code, then modify it to do what you want.
....regards....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 08 2010 - 06:30:02 PST
